prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate

C31H28N2O7 — CID 102585403

IUPACprop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate
SMILESC=CCOC(=O)c1cn(C(=O)CCC(=O)CCC(=O)n2cc(C(=O)OCC=C)c3ccccc32)c2ccccc12
InChIInChI=1S/C31H28N2O7/c1-3-17-39-30(37)24-19-32(26-11-7-5-9-22(24)26)28(35)15-13-21(34)14-16-29(36)33-20-25(31(38)40-18-4-2)23-10-6-8-12-27(23)33/h3-12,19-20H,1-2,13-18H2
InChIKeyBDPKMFRHHPOVFW-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.39
Rot. Bonds12

About prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate

prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate (PubChem CID 102585403) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate
PubChem CID102585403
Molecular FormulaC31H28N2O7
Molecular Weight540.57 g/mol
Exact Mass540.19
IUPAC Nameprop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate
SMILESC=CCOC(=O)c1cn(C(=O)CCC(=O)CCC(=O)n2cc(C(=O)OCC=C)c3ccccc32)c2ccccc12
InChIInChI=1S/C31H28N2O7/c1-3-17-39-30(37)24-19-32(26-11-7-5-9-22(24)26)28(35)15-13-21(34)14-16-29(36)33-20-25(31(38)40-18-4-2)23-10-6-8-12-27(23)33/h3-12,19-20H,1-2,13-18H2
InChIKeyBDPKMFRHHPOVFW-UHFFFAOYSA-N
XLogP5.39
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
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CID 66667210
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
bis(prop-2-enyl) naphthalene-1,2-dicarboxylate
CID 19710369
ethyl 1-(furan-2-carbonyl)indole-3-carboxylate
CID 171982276
1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one
CID 162720615
prop-2-enyl 2-[(E)-2-phenylethenyl]benzoate
CID 67876110
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366
1-propanoylindole-3-carbohydrazide
CID 91690174

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate?
The IUPAC name of prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate (CID 102585403) is prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate is C=CCOC(=O)c1cn(C(=O)CCC(=O)CCC(=O)n2cc(C(=O)OCC=C)c3ccccc32)c2ccccc12.
What is the InChIKey of prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate?
The InChIKey is BDPKMFRHHPOVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7/c1-3-17-39-30(37)24-19-32(26-11-7-5-9-22(24)26)28(35)15-13-21(34)14-16-29(36)33-20-25(31(38)40-18-4-2)23-10-6-8-12-27(23)33/h3-12,19-20H,1-2,13-18H2.
What are the key properties of prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate?
prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate has a molecular weight of 540.57 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate is sourced from PubChem (CID 102585403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).